5-bromo-1-chloro-8-methylisoquinoline

C10H7BrClN — CID 82571489

IUPAC5-bromo-1-chloro-8-methylisoquinoline
SMILESCc1ccc(Br)c2ccnc(Cl)c12
InChIInChI=1S/C10H7BrClN/c1-6-2-3-8(11)7-4-5-13-10(12)9(6)7/h2-5H,1H3
InChIKeyYQEJCBQJAZNXRP-UHFFFAOYSA-N
MW256.53 g/mol
LogP3.96
Rot. Bonds

About 5-bromo-1-chloro-8-methylisoquinoline

5-bromo-1-chloro-8-methylisoquinoline (PubChem CID 82571489) has the molecular formula C10H7BrClN and a molecular weight of 256.53 g/mol. Its IUPAC name is 5-bromo-1-chloro-8-methylisoquinoline.

Molecular Properties

Compound Name5-bromo-1-chloro-8-methylisoquinoline
PubChem CID82571489
Molecular FormulaC10H7BrClN
Molecular Weight256.53 g/mol
Exact Mass254.95
IUPAC Name5-bromo-1-chloro-8-methylisoquinoline
SMILESCc1ccc(Br)c2ccnc(Cl)c12
InChIInChI=1S/C10H7BrClN/c1-6-2-3-8(11)7-4-5-13-10(12)9(6)7/h2-5H,1H3
InChIKeyYQEJCBQJAZNXRP-UHFFFAOYSA-N
XLogP3.96
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.53
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 5-bromo-1-chloro-8-methylisoquinoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-bromo-1-chloro-8-fluoroisoquinoline
CID 82571491
1-bromo-5,8-dimethylisoquinoline
CID 82276385
5-bromo-4-chloro-8-methylquinazoline
CID 104782240
1-chloro-5-iodo-6-methylisoquinoline
CID 58466468
8-bromo-4-chloro-2,5-dimethylquinazoline
CID 134691884
5-bromo-1-chlorobenzo[h]isoquinoline-8-carboxylate
CID 171664080
2,3-dichloro-4-methylpyridine
CID 18930251
3-bromo-4-chlorothieno[3,2-c]pyridine
CID 18450773
4-chloro-2,3-dimethylfuro[3,2-c]pyridine
CID 4219088
4-bromo-2-chloro-3-(fluoromethoxy)pyridine
CID 144501756
4-bromo-8-methyl-1,7-naphthyridine
CID 103416470
8-bromo-1-chloro-6-fluoroisoquinoline
CID 154727299

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-chloro-8-methylisoquinoline?
The IUPAC name of 5-bromo-1-chloro-8-methylisoquinoline (CID 82571489) is 5-bromo-1-chloro-8-methylisoquinoline.
What is the SMILES notation for 5-bromo-1-chloro-8-methylisoquinoline?
The canonical SMILES for 5-bromo-1-chloro-8-methylisoquinoline is Cc1ccc(Br)c2ccnc(Cl)c12.
What is the InChIKey of 5-bromo-1-chloro-8-methylisoquinoline?
The InChIKey is YQEJCBQJAZNXRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrClN/c1-6-2-3-8(11)7-4-5-13-10(12)9(6)7/h2-5H,1H3.
What are the key properties of 5-bromo-1-chloro-8-methylisoquinoline?
5-bromo-1-chloro-8-methylisoquinoline has a molecular weight of 256.53 g/mol, XLogP of 3.96, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-chloro-8-methylisoquinoline is sourced from PubChem (CID 82571489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).